3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 377869
• Molecular Formular: C18H16F2N2O4
• Molecular Mass: 362.3274464
• Monoisotopic Mass: 362.10781344
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H16F2N2O4/c1-26-8-7-21-14-6-5-11(17(23)24)9-15(14)22(18(21)25)10-12-3-2-4-13(19)16(12)20/h2-6,9H,7-8,10H2,1H3,(H,23,24)
• InChIKey: NCWYKMDDOMWUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-(2,3-difluorobenzyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9737165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3211607
• LogD (pH = 7.4): -0.3180584
• Log P: 2.8558924
• Molar Refractivity: 89.5717 cm^3
• Polarizability: 33.242794 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.76
• Polar Surface Area: 73.46 Å^2
• Rotatable Bonds: 6